Extension of the LOPLS-AA Force Field for Alcohols, Esters, and Monoolein Bilayers and its Validation by Neutron Scattering Experiments.

Beitrag in einer Fachzeitschrift
(Originalarbeit)


Details zur Publikation

Autor(en): Pluhackova K, Morhenn H, Lautner L, Lohstroh W, Nemkovski K, Unruh T, Böckmann R
Zeitschrift: The Journal of Physical Chemistry B
Jahr der Veröffentlichung: 2015
Band: 119
Heftnummer: 49
Seitenbereich: 15287-99
ISSN: 1520-5207
Sprache: Englisch


Abstract


The recently presented LOPLS-AA all-atom force field for long hydrocarbon chains, based on the OPLS-AA force field, was extended to alcohols, esters, and glyceryl monooleate (GMO) lipids as a model lipid. Dihedral angles were fitted against high level ab initio calculations, and ester charges were increased to improve their hydration properties. Additionally, the ester Lennard-Jones parameters were readjusted to reproduce experimental liquid bulk properties, densities, and heats of vaporization. This extension enabled the setup of LOPLS-AA parameters for GMO molecules. The properties of the lipid force field were tested for the liquid-crystalline phase of a GMO bilayer. The obtained area per lipid for GMO is in good agreement with experiment. Additionally, the lipid dynamics on the subpicosecond to the nanosecond time scale is in excellent agreement with results from time-of-flight (TOF) quasielastic neutron scattering (QENS) experiments on a multilamellar monoolein system, enabling here for the first time the critical evaluation of the short-time dynamics obtained from a molecular dynamics simulation of a membrane system.



FAU-Autoren / FAU-Herausgeber

Böckmann, Rainer Prof. Dr.
Professur für Computational Biology
Lautner, Lisa
Professur für Nanomaterialcharakterisierung (Streumethoden)
Pluhackova, Kristyna
Professur für Computational Biology
Unruh, Tobias Prof. Dr.
Professur für Nanomaterialcharakterisierung (Streumethoden)


Zusätzliche Organisationseinheit(en)
Exzellenz-Cluster Engineering of Advanced Materials


Autor(en) der externen Einrichtung(en)
Forschungszentrum Jülich GmbH (FZJ)
Technische Universität München (TUM)


Zitierweisen

APA:
Pluhackova, K., Morhenn, H., Lautner, L., Lohstroh, W., Nemkovski, K., Unruh, T., & Böckmann, R. (2015). Extension of the LOPLS-AA Force Field for Alcohols, Esters, and Monoolein Bilayers and its Validation by Neutron Scattering Experiments. The Journal of Physical Chemistry B, 119(49), 15287-99. https://dx.doi.org/10.1021/acs.jpcb.5b08569

MLA:
Pluhackova, Kristyna, et al. "Extension of the LOPLS-AA Force Field for Alcohols, Esters, and Monoolein Bilayers and its Validation by Neutron Scattering Experiments." The Journal of Physical Chemistry B 119.49 (2015): 15287-99.

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Zuletzt aktualisiert 2018-07-08 um 06:40